| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4281471
Max Phase: Preclinical
Molecular Formula: C6H6N6O2S
Molecular Weight: 226.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ncc(-n2cnnn2)cn1
Standard InChI: InChI=1S/C6H6N6O2S/c1-15(13,14)6-7-2-5(3-8-6)12-4-9-10-11-12/h2-4H,1H3
Standard InChI Key: LUNFCNVZZDFKGY-UHFFFAOYSA-N
Associated Targets(non-human)
2-heptyl-4(1H)-quinolone synthase PqsD 77 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 226.22 | Molecular Weight (Monoisotopic): 226.0273 | AlogP: -1.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.39 | CX LogD: -1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -2.80 |
References
| 1. Soukarieh F, Williams P, Stocks MJ, Cámara M.. (2018) Pseudomonas aeruginosa Quorum Sensing Systems as Drug Discovery Targets: Current Position and Future Perspectives., 61 (23): [PMID:29999316] [10.1021/acs.jmedchem.8b00540] |
Source
Source(1):